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| CAS No.: | 623-82-5 |
|---|---|
| Name: | (+)-3-METHYLHEXANEDIOIC ACID |
| Molecular Structure: | |
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| Formula: | C7H12O4 |
| Molecular Weight: | 160.17 |
| Synonyms: | Hexanedioicacid, 3-methyl-, (R)-;Hexanedioic acid, 3-methyl-, (R)-(+)- (8CI);(+)-3-Methyladipic acid;(R)-(+)-3-Methyladipic acid;(R)-3-Methyl-1,6-hexanedioic acid;(R)-3-Methyladipic acid;R-(+)-3-Methyladipic acid; |
| EINECS: | 210-816-0 |
| Density: | 1.197 g/cm3 |
| Melting Point: | 81-84 °C(lit.) |
| Boiling Point: | 341.4 °C at 760 mmHg |
| Flash Point: | 170.6 °C |
| Appearance: | white to light yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 74.60000 |
| LogP: | 0.96200 |
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- Total:19 Page 1 of 1 1
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Specification
This chemical is called Hexanedioic acid, 3-methyl-, (3R)-, and its CAS registry number is 160.17. With the molecular formula of C7H12O4, its molecular weight is 160.17.
Other characteristics of the Hexanedioic acid, 3-methyl-, (3R)- can be summarised as followings: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.24; (4)ACD/LogD (pH 7.4): -4.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 37.56 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 14.89×10-24cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 170.6 °C; (20)Enthalpy of Vaporization: 64.29 kJ/mol; (21)Boiling Point: 341.4 °C at 760 mmHg; (22)Vapour Pressure: 1.47E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CC[C@H](CC(=O)O)C
2.InChI: InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1
3.InChIKey: SYEOWUNSTUDKGM-RXMQYKEDBU